CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100339_p7 (362)

Formula C₂₃H₂₅N₅O₄

MW 435.48

InChIKey XUNPTUWEFIQTRL-DNIFXNDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.233

PSA 128.25

MR 123.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.09764

PM7_Total_Energy_ev -5273.76834

PM7_Electronic_Energy_ev -43285.41355

PM7_Dipole_Debye 15.79359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 458.64

PM7_COSMO_Volue_cubic_ang 515.09

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 2.7736935632346693

OPENEYE_Name 3-[2-methyl-4-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]imidazol-3-ium-1-yl]propanoate

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cn(c([nH+]3)C)CCC(=O)[O-]

Canonical_SMILES O=C(Nc1cn(c([nH]1)C)CCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/f/h24-27H

InChI_3D 1S/C23H26N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14,24H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)

AuxInfo 1/1/N:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,30,32,31/E:(7,8)(9,10)(30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;d3;s7d8;d6s11;d9;;;;;s11;s15;s10s16;s17;s22;s14d15;s9s15s23;s12s18;s13s18;s14s16;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s24;/rC:-8.709,7.1022,0;-9.4539,6.435,0;-7.757,6.7963,0;-4.6439,.5368,0;-4.1084,2.1871,0;-9.2445,5.4518,0;-5.6,.8471,0;-5.0645,2.4974,0;;-3.9029,1.2084,0;-7.5476,5.8132,0;-5.8152,1.8289,0;-8.2903,5.1359,0;-.3065,.9519,0;1.3131,.9519,0;-2.0006,.5911,0;2.762,-2.4291,0;-6.9746,3.1157,0;-6.5955,5.5073,0;2.2646,1.2597,0;-2.9517,.8998,0;2.1751,-1.6194,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-6.7663,2.1376,0;-7.9258,3.4243,0;-1.2577,1.2606,0;-1.7923,-.3869,0;2.3542,-3.3421,0;-6.2317,3.7851,0;3.7566,-2.3257,0;-8.8132,7.5913,0;-9.9293,6.59,0;-7.386,7.1316,0;-4.539,.048,0;-3.7364,2.5213,0;-9.617,5.1182,0;-5.9705,.5113,0;-5.1672,2.9867,0;-.2944,-.4041,0;-6.7484,5.0313,0;-6.4426,5.9834,0;-6.1195,5.3544,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;-2.7974,1.3754,0;-3.1061,.4242,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;-7.1378,1.8029,0;-8.2972,3.0896,0;-1.3618,1.7496,0;.4999,2.0426,0;

Duplicates CHEMBL100339_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.sdf

Formula	C₂₃H₂₅N₅O₄
MW	435.48
InChIKey	XUNPTUWEFIQTRL-DNIFXNDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.233
PSA	128.25
MR	123.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.09764
PM7_Total_Energy_ev	-5273.76834
PM7_Electronic_Energy_ev	-43285.41355
PM7_Dipole_Debye	15.79359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	458.64
PM7_COSMO_Volue_cubic_ang	515.09
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	2.7736935632346693
OPENEYE_Name	3-[2-methyl-4-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]imidazol-3-ium-1-yl]propanoate
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cn(c([nH+]3)C)CCC(=O)[O-]
Canonical_SMILES	O=C(Nc1cn(c([nH]1)C)CCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/f/h24-27H
InChI_3D	1S/C23H26N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14,24H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)
AuxInfo	1/1/N:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,30,32,31/E:(7,8)(9,10)(30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;d3;s7d8;d6s11;d9;;;;;s11;s15;s10s16;s17;s22;s14d15;s9s15s23;s12s18;s13s18;s14s16;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s24;/rC:-8.709,7.1022,0;-9.4539,6.435,0;-7.757,6.7963,0;-4.6439,.5368,0;-4.1084,2.1871,0;-9.2445,5.4518,0;-5.6,.8471,0;-5.0645,2.4974,0;;-3.9029,1.2084,0;-7.5476,5.8132,0;-5.8152,1.8289,0;-8.2903,5.1359,0;-.3065,.9519,0;1.3131,.9519,0;-2.0006,.5911,0;2.762,-2.4291,0;-6.9746,3.1157,0;-6.5955,5.5073,0;2.2646,1.2597,0;-2.9517,.8998,0;2.1751,-1.6194,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-6.7663,2.1376,0;-7.9258,3.4243,0;-1.2577,1.2606,0;-1.7923,-.3869,0;2.3542,-3.3421,0;-6.2317,3.7851,0;3.7566,-2.3257,0;-8.8132,7.5913,0;-9.9293,6.59,0;-7.386,7.1316,0;-4.539,.048,0;-3.7364,2.5213,0;-9.617,5.1182,0;-5.9705,.5113,0;-5.1672,2.9867,0;-.2944,-.4041,0;-6.7484,5.0313,0;-6.4426,5.9834,0;-6.1195,5.3544,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;-2.7974,1.3754,0;-3.1061,.4242,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;-7.1378,1.8029,0;-8.2972,3.0896,0;-1.3618,1.7496,0;.4999,2.0426,0;
Duplicates	CHEMBL100339_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.sdf